@MOLECULE 71587027 76 81 1 SMALL USER_CHARGES @ATOM 1 O1 -4.6381 1.4928 0.9390 O.3 1 noname -0.2874 2 O2 -1.8920 0.8416 -1.0715 O.3 1 noname -0.2056 3 O3 -1.0990 2.4493 0.2920 O.2 1 noname -0.2494 4 O4 2.6204 3.6653 3.2355 O.3 1 noname -0.2211 5 O5 0.8696 3.5964 1.8204 O.2 1 noname -0.2623 6 N1 -3.3047 -2.7542 1.7027 N.2 1 noname -0.2234 7 N2 -0.1383 -2.4202 2.1007 N.2 1 noname -0.2266 8 N3 -0.1511 -5.0438 2.7908 N.3 1 noname -0.0414 9 N4 -3.4130 -5.2283 2.5112 N.2 1 noname -0.2316 10 C1 -2.3411 0.6840 1.3876 C.3 1 noname 0.1210 11 C2 -1.8304 -0.7032 1.6223 C.2 1 noname 0.0451 12 C3 -4.0759 -0.7731 1.2624 C.2 1 noname 0.0318 13 C4 -2.9779 -1.4832 1.5315 C.2 1 noname 0.0401 14 C5 -3.7786 0.5195 1.1761 C.2 1 noname -0.0033 15 C6 -5.1782 -1.5753 1.2137 C.2 1 noname 0.0238 16 C7 -0.5112 -1.1488 1.9145 C.2 1 noname 0.0303 17 C8 -4.6508 -2.8279 1.5596 C.2 1 noname 0.0229 18 C9 0.6450 -0.3717 2.0406 C.2 1 noname 0.0091 19 C10 -1.7355 1.3822 0.1556 C.2 1 noname 0.1463 20 C11 1.7280 -1.2191 2.2742 C.2 1 noname 0.0111 21 C12 1.1875 -2.4927 2.3135 C.2 1 noname 0.0153 22 C13 -5.3810 -4.0058 1.8193 C.2 1 noname 0.0251 23 C14 -6.5275 -1.2276 0.8920 C.3 1 noname -0.0369 24 C15 -4.7461 -5.1635 2.3118 C.2 1 noname 0.0183 25 C16 -5.3011 -6.3798 2.6929 C.2 1 noname 0.0069 26 C17 1.1784 -4.9040 2.7172 C.2 1 noname -0.0694 27 C18 -4.2126 -7.1418 3.1156 C.2 1 noname 0.0059 28 C19 1.8741 -3.7029 2.5310 C.2 1 noname -0.0039 29 C20 -3.0497 -6.4105 2.9762 C.2 1 noname 0.0130 30 C21 -0.4584 -6.3301 3.0423 C.2 1 noname -0.0678 31 C22 1.7777 -6.1548 2.9063 C.2 1 noname -0.0241 32 C23 0.7339 -7.0603 3.1121 C.2 1 noname -0.0329 33 C24 0.7021 0.9541 1.9524 C.2 1 noname 0.0056 34 C25 3.1003 -0.8514 2.4379 C.3 1 noname -0.0370 35 C26 -6.6783 -6.7632 2.6592 C.3 1 noname -0.0283 36 C27 -1.7445 -6.9075 3.1648 C.2 1 noname -0.0027 37 C28 -4.2890 -8.4786 3.6175 C.3 1 noname -0.0373 38 C29 3.2068 -6.4533 2.8915 C.3 1 noname -0.0375 39 C30 -7.3413 -6.4008 3.9896 C.3 1 noname -0.0612 40 C31 0.8534 -8.3962 3.3373 C.2 1 noname -0.0546 41 C32 1.6251 1.6268 2.6339 C.2 1 noname 0.0612 42 C33 -0.8995 1.0414 -2.0672 C.3 1 noname 0.0453 43 C34 1.8775 -9.0688 2.8199 C.2 1 noname -0.0814 44 C35 1.6835 2.9825 2.5438 C.2 1 noname 0.0915 45 H1 -2.1710 1.2954 2.2767 H 1 noname 0.0533 46 H2 -6.3567 -4.0198 1.6528 H 1 noname 0.0668 47 H3 -6.8889 -0.4813 1.5994 H 1 noname 0.0280 48 H4 -7.1554 -2.1168 0.9495 H 1 noname 0.0280 49 H5 -6.5667 -0.8198 -0.1181 H 1 noname 0.0280 50 H6 2.8639 -3.7046 2.5526 H 1 noname 0.0662 51 H7 0.0575 1.4403 1.3795 H 1 noname 0.0631 52 H8 3.4476 -1.1718 3.4201 H 1 noname 0.0280 53 H9 3.1991 0.2308 2.3527 H 1 noname 0.0280 54 H10 3.7000 -1.3330 1.6655 H 1 noname 0.0280 55 H11 -7.1818 -6.2382 1.8474 H 1 noname 0.0314 56 H12 -6.7523 -7.8386 2.4974 H 1 noname 0.0314 57 H13 -0.7952 -4.3270 2.6798 H 1 noname 0.1342 58 H14 -1.7230 -7.8582 3.4402 H 1 noname 0.0662 59 H15 -4.9179 -8.4971 4.5076 H 1 noname 0.0280 60 H16 -4.7187 -9.1288 2.8555 H 1 noname 0.0280 61 H17 -3.2887 -8.8289 3.8721 H 1 noname 0.0280 62 H18 3.6241 -6.1843 1.9211 H 1 noname 0.0280 63 H19 3.3575 -7.5181 3.0693 H 1 noname 0.0280 64 H20 3.7058 -5.8802 3.6730 H 1 noname 0.0280 65 H21 -8.3911 -6.6930 3.9638 H 1 noname 0.0234 66 H22 -7.2674 -5.3254 4.1513 H 1 noname 0.0234 67 H23 -6.8379 -6.9258 4.8013 H 1 noname 0.0234 68 H24 0.1780 -8.8680 3.8862 H 1 noname 0.0623 69 H25 2.2697 1.1406 3.2068 H 1 noname 0.0686 70 H26 -1.1979 0.5339 -2.9846 H 1 noname 0.0536 71 H27 -0.7893 2.1082 -2.2615 H 1 noname 0.0536 72 H28 0.0505 0.6353 -1.7198 H 1 noname 0.0536 73 H29 2.5529 -8.5970 2.2710 H 1 noname 0.0538 74 H30 1.9645 -10.0412 2.9838 H 1 noname 0.0538 75 H31 -5.5370 1.1167 0.8350 H 1 noname 0.2178 76 H32 2.9691 4.5112 2.8845 H 1 noname 0.2216 @BOND 1 1 14 1 2 1 75 1 3 2 19 1 4 2 42 1 5 3 19 2 6 4 44 1 7 4 76 1 8 5 44 2 9 6 13 2 10 6 17 1 11 7 16 1 12 7 21 2 13 8 26 1 14 8 30 1 15 8 57 1 16 9 24 1 17 9 29 2 18 10 11 1 19 10 14 1 20 10 19 1 21 10 45 1 22 11 13 1 23 11 16 2 24 12 13 1 25 12 14 2 26 12 15 1 27 15 17 2 28 15 23 1 29 16 18 1 30 17 22 1 31 18 20 2 32 18 33 1 33 20 21 1 34 20 34 1 35 21 28 1 36 22 24 2 37 22 46 1 38 23 47 1 39 23 48 1 40 23 49 1 41 24 25 1 42 25 27 2 43 25 35 1 44 26 28 2 45 26 31 1 46 27 29 1 47 27 37 1 48 28 50 1 49 29 36 1 50 30 32 1 51 30 36 2 52 31 32 2 53 31 38 1 54 32 40 1 55 33 41 2 56 33 51 1 57 34 52 1 58 34 53 1 59 34 54 1 60 35 39 1 61 35 55 1 62 35 56 1 63 36 58 1 64 37 59 1 65 37 60 1 66 37 61 1 67 38 62 1 68 38 63 1 69 38 64 1 70 39 65 1 71 39 66 1 72 39 67 1 73 40 43 2 74 40 68 1 75 41 44 1 76 41 69 1 77 42 70 1 78 42 71 1 79 42 72 1 80 43 73 1 81 43 74 1 @SUBSTRUCTURE 1 noname 1